5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one

C41H46N10O2 — CID 177197491

About 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one

5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one (PubChem CID 177197491) has the molecular formula C41H46N10O2 and a molecular weight of 710.89 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
• PubChem CID: 177197491
• Molecular Formula: C41H46N10O2
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.38
• IUPAC Name: 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one
• SMILES: C=C1NC(=O)CCC1c1ccc(N2CCC(N3CCC(n4cc(Nc5ncc6ccc(-c7cnc8c(c7C)NCCO8)cc6n5)cn4)CC3)CC2)cc1
• InChI: InChI=1S/C41H46N10O2/c1-26-36(24-43-40-39(26)42-15-20-53-40)29-3-4-30-22-44-41(48-37(30)21-29)47-31-23-45-51(25-31)34-13-18-50(19-14-34)33-11-16-49(17-12-33)32-7-5-28(6-8-32)35-9-10-38(52)46-27(35)2/h3-8,21-25,33-35,42H,2,9-20H2,1H3,(H,46,52)(H,44,47,48)
• InChIKey: KDNCYYKSVSEAQC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?

The IUPAC name of 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one (CID 177197491) is 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one.

What is the SMILES notation for 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?

The canonical SMILES for 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one is C=C1NC(=O)CCC1c1ccc(N2CCC(N3CCC(n4cc(Nc5ncc6ccc(-c7cnc8c(c7C)NCCO8)cc6n5)cn4)CC3)CC2)cc1.

What is the InChIKey of 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?

The InChIKey is KDNCYYKSVSEAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O2/c1-26-36(24-43-40-39(26)42-15-20-53-40)29-3-4-30-22-44-41(48-37(30)21-29)47-31-23-45-51(25-31)34-13-18-50(19-14-34)33-11-16-49(17-12-33)32-7-5-28(6-8-32)35-9-10-38(52)46-27(35)2/h3-8,21-25,33-35,42H,2,9-20H2,1H3,(H,46,52)(H,44,47,48).

What are the key properties of 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one?

5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one has a molecular weight of 710.89 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]piperidin-1-yl]phenyl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 177197491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).